Published January 6, 2026 | Version v2026.1
Software Open

cp2k/cp2k: CP2K v2026.1

Authors/Creators

  • 1. Paul Scherrer Institut (PSI)
  • 2. University of Zurich
  • 3. Intel Extreme Computing Software and Systems
  • 4. Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden, Rossendorf (HZDR)
  • 5. CSCS
  • 6. Uni Paderborn
  • 7. HPE Switzerland
  • 8. @eth-cscs
  • 9. University of Cambridge
  • 10. ETH Zurich
  • 11. UZH-Department of Chemistry

Description

New Features

  • Add new BASIS_AUG_MOLOPT and BASIS_RI_AUG_MOLOPT basis sets (all electron) (#4354)
  • Active Space: Added a new longrange truncated potential for the ERI (#4357)
  • Activate handling of GTH-SOC PP in Sirius (#4363)
  • Molden output with cell/ECP/ghost/orbital(OT) information (#4364)
  • CNEO-DFT energy and force (#4403, #4420)
  • Sternheimer BSE (1. Version with W matrix given) (#4445)
  • SF-TDDFT implementation (#4446)
  • PAO-ML: Migrate to NequIP framework (#4461)
  • GAPW DC-DFT + EC EXTERNAL (#4502)
  • NEGF: New method to extract the matrix Hamiltonians for electrodes (#4520, #4636)
  • precommit: Add Fortitude linter (#4523)
  • RT-TDDFT+RT-BSE : Fourier Transform Outputs (#4527)
  • RIXS: Open-Shell (#4533)
  • Add interface to the MiMiC framework for multiscale simulations (#4546)
  • Restricted Space Excitations for TDDFPT (#4560, #4588)
  • Vibronic spectroscopy post-processing tools (#4581)
  • Add extended XYZ format for trajectories (#4601)
  • Add MAX_FILE_SIZE_MB keyword to MO_CUBES section (#4603)
  • Implementation of moments for k-point calculations (#4621)

Breaking Changes

  • Remove Makefile (#4618)
  • Remove QUIP (#4616)
  • Some remaining issues with Intel compilers and CMake (#4550)

Fixes

  • Fix missing (zero) orbital eigenvalues in the MOLDEN output (#4364)
  • Fix gradient for peridic systems with tblite(#4397)
  • Fix stress tensor in tblite (#4406)
  • Fix force constant in vibrational analysis (#4427)
  • Fix molecule indexing when using MULTIPLE_UNIT_CELL (#4437)
  • Fix HFX initialization performance issue (#4455)
  • Fix 3PNT linesearch for CG in GEO_OPT (#4665)*

Files

cp2k/cp2k-v2026.1.zip

Files (95.2 MB)

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md5:2339b3d1c7b83808ef84eeea11ed7260
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Additional details

Related works

Is supplement to
Software: https://github.com/cp2k/cp2k/tree/v2026.1 (URL)

Software

Repository URL
https://github.com/cp2k/cp2k